(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

C21H22F3N7O3 — CID 154960621

IUPAC(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1nc(NC(C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)nc(OC)n1
InChIInChI=1S/C21H22F3N7O3/c1-4-14-10-34-20(32)31(14)18-27-17(28-19(29-18)33-3)26-12(2)16-9-30(11-25-16)15-7-5-13(6-8-15)21(22,23)24/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27,28,29)/t12?,14-/m0/s1
InChIKeyBIHJUUWGRYHMTO-PYMCNQPYSA-N
MW477.45 g/mol
LogP3.99
Rot. Bonds7

About (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (PubChem CID 154960621) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
PubChem CID154960621
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1nc(NC(C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)nc(OC)n1
InChIInChI=1S/C21H22F3N7O3/c1-4-14-10-34-20(32)31(14)18-27-17(28-19(29-18)33-3)26-12(2)16-9-30(11-25-16)15-7-5-13(6-8-15)21(22,23)24/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27,28,29)/t12?,14-/m0/s1
InChIKeyBIHJUUWGRYHMTO-PYMCNQPYSA-N
XLogP3.99
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4S)-4-ethyl-3-[4-methyl-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
CID 154960652
(4S)-4-ethyl-3-[4-methyl-6-[[(1S)-1-(1-pyridin-4-ylimidazol-4-yl)ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
CID 154591596
(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-cyclopropyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 152895550
(4S)-3-[4-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 154960817
(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 154591504
5-propan-2-yl-1-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]imidazolidin-2-one
CID 172873638
(4R)-3-[2-[[(1S)-1-[1-(3,4-difluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 90417093
4-ethyl-3-[4-methyl-6-[[(1R)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]amino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
CID 154960667
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
(4S)-4-ethyl-3-[4-methyl-6-[1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
CID 154960836
4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90414511
3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 130384663

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (CID 154960621) is (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1nc(NC(C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)nc(OC)n1.
What is the InChIKey of (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is BIHJUUWGRYHMTO-PYMCNQPYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-4-14-10-34-20(32)31(14)18-27-17(28-19(29-18)33-3)26-12(2)16-9-30(11-25-16)15-7-5-13(6-8-15)21(22,23)24/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27,28,29)/t12?,14-/m0/s1.
What are the key properties of (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
(4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 477.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-3-[4-methoxy-6-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 154960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).